Compound Detail
CHEMBL4107627
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COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4COC(=O)[C@@H](N)Cc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
Basic Information
| ChEMBL ID | CHEMBL4107627 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUYNPIWPDUYEQE-CZLNXFLDSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
4.03
ALogP
7
HBA
1
HBD
83.2
PSA (Ų)
0.47
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.36
EC50 2 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.36 | 8.36 | 4.4 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.84 | 7.84 | 14.3 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.24 | 7.24 | 57.6 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.08 | 7.08 | 82.3 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.86 | 6.86 | 138.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 4.39 | nM | 8.36 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Mu-type opioid receptor | Ki | = | 14.29 | nM | 7.84 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Delta-type opioid receptor | EC50 | = | 57.56 | nM | 7.24 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Kappa-type opioid receptor | EC50 | = | 82.28 | nM | 7.08 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Delta-type opioid receptor | Ki | = | 138.07 | nM | 6.86 | Radioligand Dose-Displacement Binding Assay: Delta-opioid Receptor Binding Assay... | - |
Data from ChEMBL 36 via Core Engine